LAMMPS (21 Nov 2023)
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
  using 1 OpenMP thread(s) per MPI task
# REAX potential for CHO system
# .....

units           real

atom_style      charge
read_data       data.CHO
Reading data file ...
  orthogonal box = (0 0 0) to (25 25 25)
  1 by 2 by 2 MPI processor grid
  reading atoms ...
  105 atoms
  read_data CPU = 0.001 seconds

pair_style      reaxff lmp_control
pair_coeff      * * ffield.reax.cho H C O
Reading potential file ffield.reax.cho with DATE: 2011-02-18

neighbor        2 bin
neigh_modify    every 10 delay 0 check no

fix             1 all nve
fix             2 all qeq/reax 1 0.0 10.0 1e-6 param.qeq
fix             3 all temp/berendsen 500.0 500.0 100.0

timestep        0.25

thermo 100
#dump           1 all atom 30 dump.reax.cho

run             3000

CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE

Your simulation uses code contributions which should be cited:

- pair reaxff command: doi:10.1016/j.parco.2011.08.005

@Article{Aktulga12,
 author = {H. M. Aktulga and J. C. Fogarty and S. A. Pandit and A. Y. Grama},
 title = {Parallel Reactive Molecular Dynamics: {N}umerical Methods and Algorithmic Techniques},
 journal = {Parallel Computing},
 year =    2012,
 volume =  38,
 number =  {4--5},
 pages =   {245--259}
}

- fix qeq/reaxff command: doi:10.1016/j.parco.2011.08.005

@Article{Aktulga12,
 author = {H. M. Aktulga and J. C. Fogarty and S. A. Pandit and A. Y. Grama},
 title = {Parallel Reactive Molecular Dynamics: {N}umerical Methods and Algorithmic Techniques},
 journal = {Parallel Computing},
 year =    2012,
 volume =  38,
 pages =   {245--259}
}

CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE

Neighbor list info ...
  update: every = 10 steps, delay = 0 steps, check = no
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 12
  ghost atom cutoff = 12
  binsize = 6, bins = 5 5 5
  2 neighbor lists, perpetual/occasional/extra = 2 0 0
  (1) pair reaxff, perpetual
      attributes: half, newton off, ghost
      pair build: half/bin/newtoff/ghost
      stencil: full/ghost/bin/3d
      bin: standard
  (2) fix qeq/reax, perpetual, copy from (1)
      attributes: half, newton off
      pair build: copy
      stencil: none
      bin: none
Per MPI rank memory allocation (min/avg/max) = 10.47 | 11.39 | 12.19 Mbytes
   Step          Temp          E_pair         E_mol          TotEng         Press     
         0   0             -10226.557      0             -10226.557     -106.09736    
       100   54.051902     -10207.393      0             -10190.636     -291.39467    
       200   134.81172     -10200.411      0             -10158.619     -1637.1599    
       300   140.91215     -10177.136      0             -10133.452     -1668.5676    
       400   254.70123     -10189.927      0             -10110.968     -2522.3655    
       500   228.22204     -10162.396      0             -10091.646      403.98879    
       600   393.48756     -10197.284      0             -10075.301      394.11243    
       700   305.82625     -10156.707      0             -10061.9        362.73212    
       800   375.95634     -10170.288      0             -10053.74      -664.10079    
       900   361.59143     -10155.847      0             -10043.752      458.52018    
      1000   445.4582      -10176.601      0             -10038.507      251.4509     
      1100   475.47        -10180.12       0             -10032.722      840.09331    
      1200   406.77476     -10155.496      0             -10029.394      62.656622    
      1300   461.06079     -10167.123      0             -10024.192      265.91062    
      1400   408.15869     -10148.621      0             -10022.09      -1187.4869    
      1500   514.43021     -10178.337      0             -10018.862     -616.07216    
      1600   432.22013     -10151.168      0             -10017.178     -678.01121    
      1700   521.0846      -10175.605      0             -10014.067      98.591699    
      1800   409.72383     -10138.803      0             -10011.787      1884.7989    
      1900   481.86369     -10160.152      0             -10010.773      1058.5554    
      2000   423.60058     -10138.532      0             -10007.214     -437.22408    
      2100   520.96555     -10169.169      0             -10007.668      376.18619    
      2200   477.21351     -10153.089      0             -10005.15      -113.43512    
      2300   477.86263     -10153.309      0             -10005.17       868.89369    
      2400   471.46466     -10149.152      0             -10002.996      688.76379    
      2500   482.61616     -10153.025      0             -10003.412      350.03715    
      2600   505.68439     -10159.544      0             -10002.78      -810.94974    
      2700   498.37307     -10156.441      0             -10001.944     -460.12105    
      2800   535.06218     -10167.029      0             -10001.157      152.85379    
      2900   432.98591     -10134.778      0             -10000.55      -170.46638    
      3000   547.92956     -10170.199      0             -10000.339      60.201766    
Loop time of 2.03179 on 4 procs for 3000 steps with 105 atoms

Performance: 31.893 ns/day, 0.753 hours/ns, 1476.533 timesteps/s, 155.036 katom-step/s
99.0% CPU use with 4 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 1.213      | 1.2396     | 1.2505     |   1.4 | 61.01
Neigh   | 0.074765   | 0.08966    | 0.10323    |   4.3 |  4.41
Comm    | 0.12894    | 0.14116    | 0.16833    |   4.2 |  6.95
Output  | 0.0006079  | 0.00066664 | 0.00083802 |   0.0 |  0.03
Modify  | 0.54589    | 0.55836    | 0.57217    |   1.6 | 27.48
Other   |            | 0.002368   |            |       |  0.12

Nlocal:          26.25 ave          45 max           6 min
Histogram: 1 0 1 0 0 0 0 0 1 1
Nghost:         380.75 ave         495 max         261 min
Histogram: 1 0 1 0 0 0 0 0 1 1
Neighs:         1269.5 ave        2197 max         179 min
Histogram: 1 0 1 0 0 0 0 0 1 1

Total # of neighbors = 5078
Ave neighs/atom = 48.361905
Neighbor list builds = 300
Dangerous builds not checked
Total wall time: 0:00:02
